相关论文: First-principles structural optimization and elect…

A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…

We report on the direct probing of the Fermi surface in the bulk of the electron-doped superconductor Nd$_{2-x}$Ce$_x$CuO$_4$ at different doping levels by means of magnetoresistance quantum oscillations. Our data reveal a sharp qualitative…

In this work, we use the first-principle density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt(111) and vicinal Pt(211) and Pt(331) surfaces. Full three-dimensional potential-energy surfaces (3D…

We study the electronic structure of a new type of Fibonacci superlattice based on Si $\delta$-doped GaAs. Assuming that $\delta$-doped layers are equally spaced, quasiperiodicity is introduced by selecting two different donor…

First-order structural phase transition is a common phenomenon in materials that qualitatively alters their physical properties. Yet, the abrupt first-order nature is usually unexplained by realistic computations, implying an omission of…

Within the framework of the kinetic energy driven superconductivity, we study the electronic structure of cuprate superconductors. It is shown that the spectral weight of the electron spectrum in the antinodal point of the Brillouin zone…

Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…

In the quest for high-spin building blocks to form covalently bonded 1D or 2D materials with controlled magnetic interactions, $\pi$-electron magnetism provides an ideal framework to engineer large ferromagnetic interactions between…

We describe a general materials design approach that produces large orbital energy splittings (orbital polarization) in nickelate heterostructures, creating a two-dimensional single-band electronic surface at the Fermi energy. The resulting…

A comprehensive study on the evolution of Stoner factor with doping concentration for various doped 122 systems (like BaFe$_2$As$_2$, SrFe$_2$As$_2$) of Fe-based superconductors is presented. Our first principles electronic structure…

Achieving long-range ferrimagnetic order in purely organic systems remains a major challenge in molecular magnetism. Here we report the synthesis and characterization of heterospin-coupling motifs, formed by covalently linking spin-1/2 and…

The electronic structure of electron-doped polycrystalline Mg$_{1-x}$Al$_{x}$(B$_{1-y}$C$_{y}$)$_2$ was examined by electron energy-loss spectroscopy (EELS) in a scanning transmission electron microscope (STEM) and first-principle…

The electronic shell and supershell structure of triangular graphene quantum dots has been studied using density functional and tight-binding methods. The density functional calculations demonstrate that the electronic structure close to…

The low-energy electronic structure, including the Fermi surface topology, of the itinerant metamagnet Sr$_{4}$Ru$_{3}$O$_{10}$ is investigated for the first time by synchrotron-based angle-resolved photoemission. Well-defined quasiparticle…

This review discusses and compares electronic spectra of new iron-based high-temperature superconductors (HTSC), as well as a number of chemically similar compounds. Particular attention is payed to iron chalcogenide K_{1-x}Fe_{2-y}Se_2,…

The electronic properties of hybrid organic-inorganic semiconductor interfaces depend strongly on the alignment of the electronic carrier levels in the organic/inorganic components. In the present work, we address this energy level…

The generic band structure of high-T$_C$ copper oxides is simulated by the nearly free-electron model (NFE) in two dimensions (2-D) with parameters from band calculations. Interaction between phonons and spin waves will cause potential…

We investigate the influence of general forms of disorder on the robustness of superconductivity in multiband materials. Specifically, we consider a general two-band system where the bands arise from an orbital degree of freedom of the…

By using band structure calculations of quantum mechanical theory, some important peaks of DoS (Density of States) were obtained and classified based on crystal structure laws of cuprate superconductivity. In particular, the orbital…

Two dimensional materials are attracting new research for optoelectronics and spintronics due to their unique physical properties. A wide range of emerging spintronic devices are achieved from parent and doped two dimensional materials.…